N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine

C21H20N4O2 — CID 112892651

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
SMILESc1ccc2c(c1)CCN(c1nccc(NCc3ccc4c(c3)OCO4)n1)C2
InChIInChI=1S/C21H20N4O2/c1-2-4-17-13-25(10-8-16(17)3-1)21-22-9-7-20(24-21)23-12-15-5-6-18-19(11-15)27-14-26-18/h1-7,9,11H,8,10,12-14H2,(H,22,23,24)
InChIKeyBQQFMUBFBPGBDZ-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.38
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine (PubChem CID 112892651) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
PubChem CID112892651
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
SMILESc1ccc2c(c1)CCN(c1nccc(NCc3ccc4c(c3)OCO4)n1)C2
InChIInChI=1S/C21H20N4O2/c1-2-4-17-13-25(10-8-16(17)3-1)21-22-9-7-20(24-21)23-12-15-5-6-18-19(11-15)27-14-26-18/h1-7,9,11H,8,10,12-14H2,(H,22,23,24)
InChIKeyBQQFMUBFBPGBDZ-UHFFFAOYSA-N
XLogP3.38
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112860338
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112888389
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pyrimidin-4-amine
CID 112883178
2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 95922685
[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109120358
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889857
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 112894334
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112860355
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112892685
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791498
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951329

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine (CID 112892651) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine is c1ccc2c(c1)CCN(c1nccc(NCc3ccc4c(c3)OCO4)n1)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine?
The InChIKey is BQQFMUBFBPGBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-2-4-17-13-25(10-8-16(17)3-1)21-22-9-7-20(24-21)23-12-15-5-6-18-19(11-15)27-14-26-18/h1-7,9,11H,8,10,12-14H2,(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine has a molecular weight of 360.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 112892651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).